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1260786-00-2 | 1H-Azepine-1,3-dicarboxylic acid, 2,3,4,7-tetrahydro-, 1-(1,1-dimethylethyl) ester
CAS No: 1260786-00-2 Catalog No: AG000R8F MDL No:MFCD11036361
Product Description
Catalog Number:
AG000R8F
Chemical Name:
1H-Azepine-1,3-dicarboxylic acid, 2,3,4,7-tetrahydro-, 1-(1,1-dimethylethyl) ester
CAS Number:
1260786-00-2
Molecular Formula:
C12H18NO4-
Molecular Weight:
240.2756
MDL Number:
MFCD11036361
IUPAC Name:
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,7-tetrahydroazepine-3-carboxylic acid
InChI:
InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-7-5-4-6-9(8-13)10(14)15/h4-5,9H,6-8H2,1-3H3,(H,14,15)
InChI Key:
XAOOALCEJMAQKV-UHFFFAOYSA-N
SMILES:
[O-]C(=O)C1CC=CCN(C1)C(=O)OC(C)(C)C
Properties
Complexity:
330
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
241.131g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
241.287g/mol
Monoisotopic Mass:
241.131g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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